2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile

C30H30F3N7OS — CID 118396163

IUPAC2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc5ccc(C#N)cc5s3)CC4)C[C@H]2C)n1
InChIInChI=1S/C30H30F3N7OS/c1-18-12-19(2)40(36-18)17-28(41)39-11-10-37(15-20(39)3)26-7-5-24(30(31,32)33)22-8-9-38(16-23(22)26)29-35-25-6-4-21(14-34)13-27(25)42-29/h4-7,12-13,20H,8-11,15-17H2,1-3H3/t20-/m1/s1
InChIKeyMFZCSEGNRAUEHC-HXUWFJFHSA-N
MW593.68 g/mol
LogP5.30
Rot. Bonds4

About 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile

2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile (PubChem CID 118396163) has the molecular formula C30H30F3N7OS and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile
PubChem CID118396163
Molecular FormulaC30H30F3N7OS
Molecular Weight593.68 g/mol
Exact Mass593.22
IUPAC Name2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc5ccc(C#N)cc5s3)CC4)C[C@H]2C)n1
InChIInChI=1S/C30H30F3N7OS/c1-18-12-19(2)40(36-18)17-28(41)39-11-10-37(15-20(39)3)26-7-5-24(30(31,32)33)22-8-9-38(16-23(22)26)29-35-25-6-4-21(14-34)13-27(25)42-29/h4-7,12-13,20H,8-11,15-17H2,1-3H3/t20-/m1/s1
InChIKeyMFZCSEGNRAUEHC-HXUWFJFHSA-N
XLogP5.30
TPSA81.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile (CID 118396163) is 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile is Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc5ccc(C#N)cc5s3)CC4)C[C@H]2C)n1.
What is the InChIKey of 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is MFZCSEGNRAUEHC-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H30F3N7OS/c1-18-12-19(2)40(36-18)17-28(41)39-11-10-37(15-20(39)3)26-7-5-24(30(31,32)33)22-8-9-38(16-23(22)26)29-35-25-6-4-21(14-34)13-27(25)42-29/h4-7,12-13,20H,8-11,15-17H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile?
2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 593.68 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 118396163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).